REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3kip_1_N DATA FIRST_RESID 0 DATA SEQUENCE LVKKVLLING PNLNLLGTRX XXXYGTTSLS DIEQAAIEQA KLKNNDSEVL DATA SEQUENCE VFQSNTEGFI IDRIHEAKRQ GVGFVVINAG AYTHTSVGIR DALLGTAIPF DATA SEQUENCE IEVHITNVHQ REPFRHQSYL SDKAVAVICG LGVYGYTAAI EYALNYQL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.897 176.870 0.044 0.000 1.165 0 L CA 0.000 54.847 54.840 0.012 0.000 0.813 0 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 1 V N 3.272 123.237 119.914 0.084 0.000 2.901 1 V HA 0.050 4.171 4.120 0.000 0.000 0.307 1 V C 0.976 177.104 176.094 0.057 0.000 1.084 1 V CA 0.556 62.920 62.300 0.106 0.000 1.184 1 V CB 1.052 32.974 31.823 0.164 0.000 0.941 1 V HN 0.817 nan 8.190 nan 0.000 0.493 2 K N 1.577 122.013 120.400 0.060 0.000 2.574 2 K HA 0.171 4.491 4.320 0.000 0.000 0.215 2 K C 0.285 176.912 176.600 0.045 0.000 1.485 2 K CA -0.231 56.079 56.287 0.039 0.000 1.006 2 K CB 0.772 33.291 32.500 0.031 0.000 1.254 2 K HN 0.578 nan 8.250 nan 0.000 0.580 3 K N 2.067 122.505 120.400 0.062 0.000 2.464 3 K HA 0.296 4.616 4.320 0.000 0.000 0.252 3 K C -1.200 175.452 176.600 0.087 0.000 1.000 3 K CA -0.361 55.963 56.287 0.061 0.000 0.951 3 K CB 1.377 33.908 32.500 0.051 0.000 1.183 3 K HN -0.232 nan 8.250 nan 0.000 0.445 4 V N 4.690 124.656 119.914 0.086 0.000 2.630 4 V HA 0.484 4.604 4.120 0.000 0.000 0.305 4 V C -0.958 175.198 176.094 0.103 0.000 1.046 4 V CA -1.067 61.307 62.300 0.124 0.000 0.934 4 V CB 1.547 33.437 31.823 0.112 0.000 1.003 4 V HN 0.724 nan 8.190 nan 0.000 0.451 5 L N 5.157 126.449 121.223 0.115 0.000 2.298 5 L HA 0.618 4.958 4.340 0.000 0.000 0.284 5 L C -0.817 176.115 176.870 0.103 0.000 1.013 5 L CA -0.357 54.533 54.840 0.083 0.000 0.824 5 L CB 1.321 43.407 42.059 0.044 0.000 1.221 5 L HN 0.619 nan 8.230 nan 0.000 0.418 6 L N 6.706 127.986 121.223 0.095 0.000 2.278 6 L HA 0.532 4.872 4.340 0.000 0.000 0.287 6 L C -0.802 176.136 176.870 0.113 0.000 1.072 6 L CA 0.412 55.312 54.840 0.100 0.000 0.819 6 L CB 0.365 42.456 42.059 0.052 0.000 1.176 6 L HN 0.592 nan 8.230 nan 0.000 0.435 7 I N 5.176 125.823 120.570 0.128 0.000 2.354 7 I HA 0.348 4.519 4.170 0.000 0.000 0.292 7 I C -0.343 175.859 176.117 0.141 0.000 0.989 7 I CA -0.337 61.062 61.300 0.165 0.000 1.188 7 I CB 1.362 39.441 38.000 0.132 0.000 1.342 7 I HN 0.649 nan 8.210 nan 0.000 0.457 8 N N 3.231 122.000 118.700 0.115 0.000 2.362 8 N HA 0.566 5.306 4.740 0.000 0.000 0.298 8 N C 0.143 175.701 175.510 0.080 0.000 1.048 8 N CA -0.338 52.764 53.050 0.087 0.000 0.858 8 N CB 1.890 40.391 38.487 0.024 0.000 1.218 8 N HN 0.697 nan 8.380 nan 0.000 0.488 9 G N 1.085 109.926 108.800 0.069 0.000 2.574 9 G HA2 0.360 4.320 3.960 0.000 0.000 0.248 9 G HA3 0.360 4.320 3.960 0.000 0.000 0.248 9 G C -2.444 172.424 174.900 -0.053 0.000 1.422 9 G CA -0.967 44.161 45.100 0.046 0.000 1.051 9 G HN 0.327 nan 8.290 nan 0.000 0.560 10 P HA 0.001 nan 4.420 nan 0.000 0.265 10 P C -0.190 177.033 177.300 -0.128 0.000 1.187 10 P CA 0.372 63.341 63.100 -0.219 0.000 0.766 10 P CB 0.575 31.978 31.700 -0.495 0.000 0.820 11 N N -0.046 118.605 118.700 -0.082 0.000 2.961 11 N HA -0.192 4.548 4.740 0.000 0.000 0.223 11 N C 1.026 176.525 175.510 -0.018 0.000 0.866 11 N CA 1.077 54.102 53.050 -0.042 0.000 1.030 11 N CB -1.750 36.716 38.487 -0.034 0.000 1.037 11 N HN 0.376 nan 8.380 nan 0.000 0.608 12 L N 2.100 123.313 121.223 -0.016 0.000 2.362 12 L HA -0.049 4.291 4.340 0.000 0.000 0.219 12 L C 2.050 178.917 176.870 -0.006 0.000 1.134 12 L CA 1.203 56.049 54.840 0.009 0.000 0.807 12 L CB -0.420 41.659 42.059 0.032 0.000 0.927 12 L HN 0.345 nan 8.230 nan 0.000 0.447 13 N N 0.506 119.191 118.700 -0.025 0.000 2.635 13 N HA -0.190 4.550 4.740 0.000 0.000 0.191 13 N C 1.286 176.787 175.510 -0.015 0.000 1.155 13 N CA 1.109 54.140 53.050 -0.030 0.000 0.927 13 N CB -0.091 38.370 38.487 -0.042 0.000 0.976 13 N HN 0.449 nan 8.380 nan 0.000 0.448 14 L N 0.589 121.811 121.223 -0.002 0.000 2.766 14 L HA 0.291 4.631 4.340 0.000 0.000 0.242 14 L C 0.739 177.621 176.870 0.021 0.000 1.136 14 L CA -0.283 54.562 54.840 0.008 0.000 0.933 14 L CB 0.133 42.198 42.059 0.010 0.000 1.241 14 L HN 0.170 nan 8.230 nan 0.000 0.522 15 L N -0.804 120.434 121.223 0.024 0.000 2.397 15 L HA 0.608 4.948 4.340 0.000 0.000 0.271 15 L C -0.002 176.882 176.870 0.023 0.000 1.148 15 L CA -0.064 54.798 54.840 0.037 0.000 0.825 15 L CB 0.778 42.870 42.059 0.055 0.000 1.117 15 L HN -0.001 nan 8.230 nan 0.000 0.456 16 G N 1.543 110.358 108.800 0.025 0.000 2.866 16 G HA2 0.442 4.402 3.960 0.000 0.000 0.318 16 G HA3 0.442 4.402 3.960 0.000 0.000 0.318 16 G C 0.473 175.396 174.900 0.038 0.000 1.336 16 G CA 0.059 45.184 45.100 0.040 0.000 1.067 16 G HN 0.868 nan 8.290 nan 0.000 0.515 17 T N -1.022 113.560 114.554 0.046 0.000 3.010 17 T HA 0.301 4.651 4.350 0.000 0.000 0.257 17 T C 1.135 175.871 174.700 0.061 0.000 1.020 17 T CA -0.329 61.796 62.100 0.042 0.000 0.938 17 T CB 0.651 69.534 68.868 0.026 0.000 1.049 17 T HN 0.327 nan 8.240 nan 0.000 0.522 24 G N 0.203 108.878 108.800 -0.209 0.000 2.557 24 G HA2 0.388 4.348 3.960 0.000 0.000 0.302 24 G HA3 0.388 4.348 3.960 0.000 0.000 0.302 24 G C 0.540 175.354 174.900 -0.142 0.000 1.311 24 G CA -0.068 44.888 45.100 -0.239 0.000 1.030 24 G HN 0.413 nan 8.290 nan 0.000 0.509 25 T N -2.222 112.267 114.554 -0.109 0.000 3.324 25 T HA 0.174 4.524 4.350 0.000 0.000 0.250 25 T C 0.557 175.241 174.700 -0.026 0.000 1.059 25 T CA -0.068 61.997 62.100 -0.059 0.000 0.951 25 T CB -0.584 68.252 68.868 -0.054 0.000 1.030 25 T HN 0.248 nan 8.240 nan 0.000 0.576 26 T N 3.556 118.101 114.554 -0.014 0.000 2.761 26 T HA 0.427 4.777 4.350 0.000 0.000 0.296 26 T C 0.615 175.319 174.700 0.007 0.000 0.934 26 T CA -0.579 61.522 62.100 0.003 0.000 1.091 26 T CB 0.893 69.775 68.868 0.024 0.000 0.896 26 T HN 0.618 nan 8.240 nan 0.000 0.515 27 S N 3.121 118.819 115.700 -0.003 0.000 2.672 27 S HA 0.359 4.830 4.470 0.000 0.000 0.276 27 S C 1.295 175.882 174.600 -0.022 0.000 1.207 27 S CA -0.998 57.198 58.200 -0.008 0.000 1.002 27 S CB 0.752 63.944 63.200 -0.013 0.000 0.998 27 S HN 0.465 nan 8.310 nan 0.000 0.542 28 L N 1.719 122.924 121.223 -0.031 0.000 2.079 28 L HA -0.072 4.268 4.340 0.000 0.000 0.210 28 L C 2.434 179.258 176.870 -0.076 0.000 1.081 28 L CA 2.619 57.422 54.840 -0.062 0.000 0.752 28 L CB -1.328 40.696 42.059 -0.060 0.000 0.896 28 L HN 0.991 nan 8.230 nan 0.000 0.433 29 S N -2.183 113.485 115.700 -0.053 0.000 2.561 29 S HA -0.082 4.388 4.470 0.000 0.000 0.225 29 S C 1.532 176.105 174.600 -0.046 0.000 0.977 29 S CA 0.633 58.803 58.200 -0.051 0.000 0.926 29 S CB -0.539 62.638 63.200 -0.039 0.000 0.769 29 S HN 0.517 nan 8.310 nan 0.000 0.533 30 D N 2.068 122.443 120.400 -0.042 0.000 2.106 30 D HA 0.116 4.756 4.640 0.000 0.000 0.203 30 D C 1.901 178.173 176.300 -0.047 0.000 0.977 30 D CA 1.063 55.044 54.000 -0.031 0.000 0.844 30 D CB -0.432 40.359 40.800 -0.016 0.000 1.002 30 D HN 0.414 nan 8.370 nan 0.000 0.461 31 I N 1.157 121.681 120.570 -0.078 0.000 2.185 31 I HA -0.298 3.872 4.170 0.000 0.000 0.246 31 I C 2.256 178.276 176.117 -0.162 0.000 1.088 31 I CA 1.333 62.544 61.300 -0.148 0.000 1.347 31 I CB -0.189 37.633 38.000 -0.297 0.000 1.041 31 I HN 0.053 nan 8.210 nan 0.000 0.415 32 E N 0.038 120.155 120.200 -0.139 0.000 2.047 32 E HA -0.222 4.128 4.350 0.000 0.000 0.191 32 E C 2.241 178.805 176.600 -0.059 0.000 0.987 32 E CA 0.806 57.143 56.400 -0.105 0.000 0.799 32 E CB 0.004 29.653 29.700 -0.085 0.000 0.752 32 E HN 0.381 nan 8.360 nan 0.000 0.449 33 Q N -0.480 119.293 119.800 -0.044 0.000 2.291 33 Q HA -0.090 4.250 4.340 0.000 0.000 0.205 33 Q C 1.817 177.808 176.000 -0.015 0.000 0.970 33 Q CA 1.061 56.850 55.803 -0.024 0.000 0.876 33 Q CB 0.193 28.920 28.738 -0.018 0.000 0.935 33 Q HN 0.228 nan 8.270 nan 0.000 0.455 34 A N 0.097 122.906 122.820 -0.019 0.000 1.911 34 A HA 0.145 4.465 4.320 0.000 0.000 0.212 34 A C 2.246 179.832 177.584 0.003 0.000 1.189 34 A CA 1.100 53.138 52.037 0.001 0.000 0.639 34 A CB -0.407 18.599 19.000 0.012 0.000 0.839 34 A HN 0.322 nan 8.150 nan 0.000 0.449 35 A N 0.432 123.244 122.820 -0.014 0.000 1.865 35 A HA -0.133 4.187 4.320 0.000 0.000 0.217 35 A C 2.062 179.648 177.584 0.002 0.000 1.191 35 A CA 1.668 53.701 52.037 -0.006 0.000 0.623 35 A CB -0.748 18.234 19.000 -0.030 0.000 0.826 35 A HN 0.453 nan 8.150 nan 0.000 0.444 36 I N -0.293 120.275 120.570 -0.003 0.000 2.264 36 I HA -0.280 3.890 4.170 0.000 0.000 0.248 36 I C 2.406 178.527 176.117 0.006 0.000 1.111 36 I CA 1.742 63.044 61.300 0.003 0.000 1.382 36 I CB -0.281 37.719 38.000 -0.000 0.000 1.060 36 I HN 0.454 nan 8.210 nan 0.000 0.418 37 E N -0.263 119.940 120.200 0.006 0.000 2.230 37 E HA -0.191 4.159 4.350 0.000 0.000 0.192 37 E C 2.046 178.653 176.600 0.012 0.000 0.987 37 E CA 0.276 56.681 56.400 0.008 0.000 0.841 37 E CB -0.012 29.693 29.700 0.009 0.000 0.783 37 E HN 0.494 nan 8.360 nan 0.000 0.481 38 Q N 0.824 120.632 119.800 0.014 0.000 2.061 38 Q HA -0.218 4.123 4.340 0.000 0.000 0.204 38 Q C 2.136 178.142 176.000 0.011 0.000 0.984 38 Q CA 1.732 57.544 55.803 0.016 0.000 0.846 38 Q CB -0.086 28.662 28.738 0.017 0.000 0.902 38 Q HN 0.249 nan 8.270 nan 0.000 0.421 39 A N 0.868 123.694 122.820 0.011 0.000 1.855 39 A HA -0.170 4.150 4.320 0.000 0.000 0.215 39 A C 1.989 179.578 177.584 0.009 0.000 1.191 39 A CA 1.363 53.406 52.037 0.009 0.000 0.613 39 A CB -0.409 18.599 19.000 0.013 0.000 0.829 39 A HN 0.171 nan 8.150 nan 0.000 0.442 40 K N -0.332 120.073 120.400 0.009 0.000 2.074 40 K HA -0.113 4.207 4.320 0.000 0.000 0.209 40 K C 1.744 178.348 176.600 0.008 0.000 1.048 40 K CA 0.942 57.234 56.287 0.008 0.000 0.926 40 K CB -0.622 31.883 32.500 0.008 0.000 0.713 40 K HN 0.356 nan 8.250 nan 0.000 0.444 41 L N 1.591 122.819 121.223 0.008 0.000 2.353 41 L HA -0.137 4.203 4.340 0.000 0.000 0.220 41 L C 1.688 178.562 176.870 0.007 0.000 1.133 41 L CA 1.389 56.234 54.840 0.008 0.000 0.798 41 L CB -0.796 41.269 42.059 0.011 0.000 0.922 41 L HN 0.115 nan 8.230 nan 0.000 0.445 42 K N 0.066 120.469 120.400 0.005 0.000 2.574 42 K HA -0.066 4.254 4.320 0.000 0.000 0.193 42 K C 0.519 177.120 176.600 0.003 0.000 1.035 42 K CA -0.051 56.237 56.287 0.003 0.000 0.982 42 K CB -0.460 32.039 32.500 -0.000 0.000 0.795 42 K HN 0.219 nan 8.250 nan 0.000 0.491 43 N N 1.623 120.326 118.700 0.004 0.000 2.690 43 N HA -0.192 4.548 4.740 0.000 0.000 0.249 43 N C -0.378 175.134 175.510 0.004 0.000 1.125 43 N CA 1.514 54.566 53.050 0.004 0.000 0.794 43 N CB -1.644 36.845 38.487 0.003 0.000 1.152 43 N HN 0.566 nan 8.380 nan 0.000 0.571 44 N N -0.530 118.172 118.700 0.004 0.000 2.541 44 N HA 0.142 4.882 4.740 0.000 0.000 0.297 44 N C -0.784 174.730 175.510 0.006 0.000 1.503 44 N CA -0.291 52.761 53.050 0.003 0.000 0.919 44 N CB 0.153 38.641 38.487 0.001 0.000 1.305 44 N HN -0.008 nan 8.380 nan 0.000 0.501 45 D N -0.391 120.013 120.400 0.007 0.000 2.708 45 D HA -0.153 4.487 4.640 0.000 0.000 0.236 45 D C -0.748 175.559 176.300 0.012 0.000 1.146 45 D CA 0.840 54.846 54.000 0.009 0.000 0.662 45 D CB -1.104 39.702 40.800 0.009 0.000 1.059 45 D HN 0.411 nan 8.370 nan 0.000 0.428 46 S N -0.127 115.580 115.700 0.012 0.000 2.713 46 S HA 0.575 5.045 4.470 0.000 0.000 0.277 46 S C 0.241 174.852 174.600 0.017 0.000 1.168 46 S CA -0.588 57.621 58.200 0.015 0.000 0.994 46 S CB 2.794 66.000 63.200 0.010 0.000 1.054 46 S HN 0.382 nan 8.310 nan 0.000 0.555 47 E N 0.041 120.254 120.200 0.022 0.000 2.537 47 E HA 0.344 4.694 4.350 0.000 0.000 0.301 47 E C -2.279 174.340 176.600 0.032 0.000 0.990 47 E CA -0.393 56.022 56.400 0.024 0.000 0.828 47 E CB 0.930 30.645 29.700 0.025 0.000 1.243 47 E HN 0.322 nan 8.360 nan 0.000 0.414 48 V N 5.459 125.391 119.914 0.030 0.000 2.378 48 V HA 0.412 4.532 4.120 0.000 0.000 0.288 48 V C 0.194 176.310 176.094 0.037 0.000 1.016 48 V CA -0.697 61.626 62.300 0.039 0.000 0.840 48 V CB 0.962 32.805 31.823 0.033 0.000 0.994 48 V HN 0.582 nan 8.190 nan 0.000 0.431 49 L N 5.256 126.507 121.223 0.046 0.000 2.421 49 L HA 0.761 5.101 4.340 0.000 0.000 0.263 49 L C -0.020 176.887 176.870 0.063 0.000 1.122 49 L CA -0.817 54.053 54.840 0.049 0.000 0.804 49 L CB 1.547 43.634 42.059 0.048 0.000 1.150 49 L HN 0.565 nan 8.230 nan 0.000 0.457 50 V N -0.754 119.204 119.914 0.073 0.000 2.680 50 V HA 0.681 4.801 4.120 0.000 0.000 0.309 50 V C -1.145 175.056 176.094 0.177 0.000 1.052 50 V CA -0.712 61.638 62.300 0.084 0.000 0.908 50 V CB 1.929 33.765 31.823 0.020 0.000 1.001 50 V HN 0.617 nan 8.190 nan 0.000 0.431 51 F N 2.571 122.513 119.950 -0.012 0.000 2.596 51 F HA 0.698 5.226 4.527 0.000 0.000 0.311 51 F C -0.821 174.980 175.800 0.001 0.000 1.116 51 F CA -0.145 57.853 58.000 -0.003 0.000 0.957 51 F CB 2.078 41.080 39.000 0.003 0.000 1.250 51 F HN 0.843 nan 8.300 nan 0.000 0.444 52 Q N 3.873 123.359 119.800 -0.524 0.000 2.397 52 Q HA 0.680 5.020 4.340 0.000 0.000 0.275 52 Q C -1.911 173.745 176.000 -0.573 0.000 1.090 52 Q CA -0.411 55.175 55.803 -0.362 0.000 0.809 52 Q CB 2.485 31.112 28.738 -0.185 0.000 1.362 52 Q HN 0.797 nan 8.270 nan 0.000 0.431 53 S N 1.829 117.402 115.700 -0.212 0.000 2.547 53 S HA 0.420 4.890 4.470 0.000 0.000 0.270 53 S C -0.544 174.086 174.600 0.050 0.000 1.150 53 S CA -0.440 57.722 58.200 -0.063 0.000 0.850 53 S CB 0.997 64.293 63.200 0.159 0.000 1.118 53 S HN 0.697 nan 8.310 nan 0.000 0.461 54 N N 0.986 119.712 118.700 0.044 0.000 2.373 54 N HA 0.133 4.873 4.740 0.000 0.000 0.181 54 N C -0.214 175.379 175.510 0.138 0.000 1.082 54 N CA 0.495 53.563 53.050 0.030 0.000 0.885 54 N CB 0.419 38.900 38.487 -0.010 0.000 0.977 54 N HN 0.470 nan 8.380 nan 0.000 0.462 55 T N 0.858 115.458 114.554 0.077 0.000 2.738 55 T HA 0.095 4.445 4.350 0.000 0.000 0.298 55 T C 1.219 175.878 174.700 -0.069 0.000 0.962 55 T CA -0.342 61.688 62.100 -0.116 0.000 0.972 55 T CB 2.062 70.517 68.868 -0.688 0.000 0.928 55 T HN 0.130 nan 8.240 nan 0.000 0.474 56 E N 3.446 123.517 120.200 -0.215 0.000 2.086 56 E HA -0.239 4.111 4.350 0.000 0.000 0.205 56 E C 2.307 178.770 176.600 -0.228 0.000 1.027 56 E CA 1.829 57.936 56.400 -0.489 0.000 0.830 56 E CB -0.319 28.947 29.700 -0.724 0.000 0.751 56 E HN 0.858 nan 8.360 nan 0.000 0.456 57 G N 0.179 108.847 108.800 -0.221 0.000 2.513 57 G HA2 -0.270 3.690 3.960 0.000 0.000 0.219 57 G HA3 -0.270 3.690 3.960 0.000 0.000 0.219 57 G C 1.231 176.233 174.900 0.169 0.000 1.160 57 G CA 1.119 46.176 45.100 -0.073 0.000 0.767 57 G HN 0.239 nan 8.290 nan 0.000 0.571 58 F N 0.702 120.652 119.950 0.001 0.000 2.206 58 F HA 0.189 4.716 4.527 0.000 0.000 0.298 58 F C 2.639 178.454 175.800 0.025 0.000 1.090 58 F CA -0.418 57.617 58.000 0.058 0.000 1.323 58 F CB -0.918 38.192 39.000 0.184 0.000 1.028 58 F HN 0.104 nan 8.300 nan 0.000 0.492 59 I N -0.202 120.517 120.570 0.247 0.000 2.226 59 I HA -0.288 3.882 4.170 0.000 0.000 0.245 59 I C 2.391 178.434 176.117 -0.123 0.000 1.100 59 I CA 1.165 62.530 61.300 0.108 0.000 1.374 59 I CB -0.439 37.654 38.000 0.156 0.000 1.057 59 I HN 0.011 nan 8.210 nan 0.000 0.413 60 I N 0.588 121.068 120.570 -0.150 0.000 2.179 60 I HA -0.315 3.855 4.170 0.000 0.000 0.242 60 I C 2.120 177.920 176.117 -0.528 0.000 1.088 60 I CA 1.405 62.520 61.300 -0.309 0.000 1.357 60 I CB -0.525 37.319 38.000 -0.260 0.000 1.051 60 I HN 0.240 nan 8.210 nan 0.000 0.409 61 D N 0.475 120.670 120.400 -0.342 0.000 2.133 61 D HA -0.234 4.406 4.640 0.000 0.000 0.195 61 D C 2.210 178.306 176.300 -0.339 0.000 0.997 61 D CA 1.236 55.041 54.000 -0.325 0.000 0.840 61 D CB -0.288 40.434 40.800 -0.131 0.000 0.947 61 D HN 0.122 nan 8.370 nan 0.000 0.452 62 R N 0.796 121.054 120.500 -0.403 0.000 2.092 62 R HA 0.037 4.377 4.340 0.000 0.000 0.231 62 R C 2.233 178.322 176.300 -0.350 0.000 1.119 62 R CA 0.685 56.464 56.100 -0.534 0.000 0.970 62 R CB -0.758 28.853 30.300 -1.148 0.000 0.864 62 R HN 0.198 nan 8.270 nan 0.000 0.440 63 I N -0.458 119.927 120.570 -0.308 0.000 2.315 63 I HA -0.262 3.908 4.170 0.000 0.000 0.248 63 I C 1.851 177.937 176.117 -0.052 0.000 1.117 63 I CA 1.492 62.684 61.300 -0.180 0.000 1.404 63 I CB -0.295 37.601 38.000 -0.174 0.000 1.071 63 I HN 0.350 nan 8.210 nan 0.000 0.419 64 H N -0.194 118.808 119.070 -0.114 0.000 2.321 64 H HA -0.199 4.357 4.556 0.000 0.000 0.300 64 H C 2.196 177.475 175.328 -0.081 0.000 1.087 64 H CA 1.259 57.257 56.048 -0.084 0.000 1.319 64 H CB -0.015 29.706 29.762 -0.068 0.000 1.379 64 H HN 0.350 nan 8.280 nan 0.000 0.501 65 E N 1.037 121.243 120.200 0.010 0.000 2.070 65 E HA -0.243 4.107 4.350 0.000 0.000 0.197 65 E C 2.489 179.069 176.600 -0.032 0.000 1.004 65 E CA 0.896 57.276 56.400 -0.032 0.000 0.805 65 E CB -0.103 29.541 29.700 -0.094 0.000 0.744 65 E HN 0.469 nan 8.360 nan 0.000 0.451 66 A N 1.143 123.930 122.820 -0.054 0.000 1.917 66 A HA -0.277 4.043 4.320 0.000 0.000 0.219 66 A C 2.084 179.664 177.584 -0.008 0.000 1.182 66 A CA 2.108 54.124 52.037 -0.036 0.000 0.633 66 A CB -0.516 18.452 19.000 -0.053 0.000 0.819 66 A HN 0.090 nan 8.150 nan 0.000 0.448 67 K N 0.092 120.493 120.400 0.002 0.000 2.026 67 K HA -0.085 4.235 4.320 0.000 0.000 0.208 67 K C 2.095 178.697 176.600 0.003 0.000 1.048 67 K CA 1.675 57.966 56.287 0.006 0.000 0.929 67 K CB -0.398 32.105 32.500 0.004 0.000 0.713 67 K HN 0.527 nan 8.250 nan 0.000 0.439 68 R N 0.228 120.729 120.500 0.001 0.000 2.127 68 R HA -0.138 4.202 4.340 0.000 0.000 0.238 68 R C 2.064 178.364 176.300 0.001 0.000 1.134 68 R CA 1.634 57.733 56.100 -0.002 0.000 0.975 68 R CB -0.205 30.093 30.300 -0.004 0.000 0.865 68 R HN 0.449 nan 8.270 nan 0.000 0.447 69 Q N -0.308 119.493 119.800 0.001 0.000 2.444 69 Q HA 0.084 4.424 4.340 0.000 0.000 0.206 69 Q C 0.765 176.773 176.000 0.013 0.000 0.948 69 Q CA 0.439 56.245 55.803 0.005 0.000 0.946 69 Q CB 0.623 29.363 28.738 0.002 0.000 1.027 69 Q HN 0.476 nan 8.270 nan 0.000 0.513 70 G N 1.706 110.515 108.800 0.016 0.000 2.356 70 G HA2 -0.274 3.686 3.960 0.000 0.000 0.296 70 G HA3 -0.274 3.686 3.960 0.000 0.000 0.296 70 G C 0.191 175.114 174.900 0.037 0.000 1.022 70 G CA 0.024 45.140 45.100 0.026 0.000 0.961 70 G HN 0.250 nan 8.290 nan 0.000 0.510 71 V N -0.217 119.718 119.914 0.035 0.000 2.599 71 V HA 0.384 4.504 4.120 0.000 0.000 0.300 71 V C 1.766 177.902 176.094 0.070 0.000 1.034 71 V CA 1.529 63.860 62.300 0.051 0.000 1.115 71 V CB 1.345 33.190 31.823 0.035 0.000 0.934 71 V HN 0.621 nan 8.190 nan 0.000 0.485 72 G N 3.929 112.795 108.800 0.111 0.000 2.921 72 G HA2 0.208 4.168 3.960 0.000 0.000 0.213 72 G HA3 0.208 4.168 3.960 0.000 0.000 0.213 72 G C -0.222 174.802 174.900 0.208 0.000 1.143 72 G CA 0.163 45.352 45.100 0.149 0.000 0.764 72 G HN 0.480 nan 8.290 nan 0.000 0.542 73 F N -0.504 119.459 119.950 0.021 0.000 2.688 73 F HA 0.555 5.082 4.527 0.000 0.000 0.308 73 F C -1.513 174.303 175.800 0.028 0.000 1.117 73 F CA -0.885 57.111 58.000 -0.007 0.000 0.976 73 F CB 2.028 41.002 39.000 -0.043 0.000 1.291 73 F HN -0.152 nan 8.300 nan 0.000 0.439 74 V N 4.647 124.581 119.914 0.033 0.000 2.588 74 V HA 0.548 4.668 4.120 0.000 0.000 0.304 74 V C -1.114 175.132 176.094 0.253 0.000 1.042 74 V CA -0.858 61.517 62.300 0.126 0.000 0.877 74 V CB 1.891 33.712 31.823 -0.003 0.000 0.996 74 V HN 0.523 nan 8.190 nan 0.000 0.425 75 V N 6.524 126.593 119.914 0.258 0.000 2.328 75 V HA 0.529 4.649 4.120 0.000 0.000 0.278 75 V C -0.298 175.913 176.094 0.196 0.000 1.021 75 V CA -0.335 62.118 62.300 0.255 0.000 0.838 75 V CB 1.447 33.419 31.823 0.249 0.000 0.999 75 V HN 0.730 nan 8.190 nan 0.000 0.447 76 I N 4.925 125.593 120.570 0.163 0.000 2.465 76 I HA 0.558 4.728 4.170 0.000 0.000 0.291 76 I C -0.598 175.561 176.117 0.070 0.000 1.014 76 I CA -0.416 60.948 61.300 0.106 0.000 1.093 76 I CB 1.845 39.850 38.000 0.009 0.000 1.267 76 I HN 0.578 nan 8.210 nan 0.000 0.431 77 N N 6.272 125.030 118.700 0.097 0.000 2.706 77 N HA 0.344 5.084 4.740 0.000 0.000 0.240 77 N C 0.265 175.782 175.510 0.013 0.000 1.039 77 N CA -0.231 52.816 53.050 -0.007 0.000 0.888 77 N CB 1.704 40.264 38.487 0.122 0.000 1.128 77 N HN 0.756 nan 8.380 nan 0.000 0.512 78 A N 2.279 125.082 122.820 -0.027 0.000 2.248 78 A HA 0.261 4.581 4.320 0.000 0.000 0.210 78 A C 1.478 179.064 177.584 0.003 0.000 1.174 78 A CA 0.791 52.845 52.037 0.029 0.000 0.750 78 A CB -1.069 17.960 19.000 0.049 0.000 0.780 78 A HN 0.933 nan 8.150 nan 0.000 0.478 79 G N -0.679 108.118 108.800 -0.006 0.000 2.627 79 G HA2 -0.168 3.792 3.960 0.000 0.000 0.312 79 G HA3 -0.168 3.792 3.960 0.000 0.000 0.312 79 G C 1.438 176.318 174.900 -0.034 0.000 1.299 79 G CA 1.464 46.564 45.100 0.001 0.000 0.989 79 G HN 1.486 nan 8.290 nan 0.000 0.547 80 A N -1.936 120.840 122.820 -0.073 0.000 1.978 80 A HA 0.074 4.394 4.320 0.000 0.000 0.220 80 A C 2.183 179.791 177.584 0.041 0.000 1.170 80 A CA 2.519 54.566 52.037 0.015 0.000 0.636 80 A CB -0.547 18.446 19.000 -0.012 0.000 0.810 80 A HN 0.850 nan 8.150 nan 0.000 0.448 81 Y N 1.351 121.656 120.300 0.008 0.000 2.365 81 Y HA -0.164 4.386 4.550 0.000 0.000 0.287 81 Y C 2.727 178.613 175.900 -0.023 0.000 1.162 81 Y CA 1.050 59.151 58.100 0.001 0.000 1.260 81 Y CB -1.761 36.694 38.460 -0.008 0.000 0.976 81 Y HN 0.346 nan 8.280 nan 0.000 0.548 82 T N -1.055 113.488 114.554 -0.018 0.000 2.803 82 T HA -0.194 4.156 4.350 0.000 0.000 0.269 82 T C 1.221 175.890 174.700 -0.052 0.000 1.052 82 T CA 1.885 63.923 62.100 -0.104 0.000 1.136 82 T CB -0.263 68.438 68.868 -0.278 0.000 0.864 82 T HN 0.516 nan 8.240 nan 0.000 0.467 83 H N 0.281 119.523 119.070 0.287 0.000 2.575 83 H HA 0.243 4.799 4.556 0.000 0.000 0.267 83 H C 2.203 177.755 175.328 0.374 0.000 0.966 83 H CA 1.343 57.549 56.048 0.263 0.000 1.165 83 H CB 0.095 30.017 29.762 0.266 0.000 1.433 83 H HN 0.583 nan 8.280 nan 0.000 0.544 84 T N -3.637 111.180 114.554 0.438 0.000 2.993 84 T HA 0.098 4.448 4.350 0.000 0.000 0.260 84 T C 0.873 175.647 174.700 0.123 0.000 0.939 84 T CA -0.171 62.135 62.100 0.343 0.000 0.886 84 T CB 0.032 69.050 68.868 0.250 0.000 1.209 84 T HN 0.052 nan 8.240 nan 0.000 0.518 85 S N 1.564 117.309 115.700 0.075 0.000 2.466 85 S HA 0.462 4.932 4.470 0.000 0.000 0.313 85 S C 1.097 175.534 174.600 -0.271 0.000 1.078 85 S CA -0.597 57.512 58.200 -0.152 0.000 1.115 85 S CB 0.451 63.535 63.200 -0.194 0.000 1.006 85 S HN 0.229 nan 8.310 nan 0.000 0.487 86 V N 5.277 124.898 119.914 -0.489 0.000 2.667 86 V HA 0.007 4.127 4.120 0.000 0.000 0.252 86 V C 2.495 178.446 176.094 -0.238 0.000 1.065 86 V CA 2.128 64.130 62.300 -0.496 0.000 1.083 86 V CB -0.942 30.574 31.823 -0.512 0.000 0.692 86 V HN 0.863 nan 8.190 nan 0.000 0.468 87 G N -0.070 108.602 108.800 -0.213 0.000 2.403 87 G HA2 -0.148 3.812 3.960 0.000 0.000 0.216 87 G HA3 -0.148 3.812 3.960 0.000 0.000 0.216 87 G C 1.554 176.371 174.900 -0.139 0.000 1.154 87 G CA 0.626 45.634 45.100 -0.154 0.000 0.784 87 G HN 0.464 nan 8.290 nan 0.000 0.538 88 I N 0.414 120.887 120.570 -0.162 0.000 2.163 88 I HA -0.232 3.938 4.170 0.000 0.000 0.243 88 I C 2.848 178.876 176.117 -0.148 0.000 1.085 88 I CA 1.446 62.654 61.300 -0.152 0.000 1.347 88 I CB -0.279 37.642 38.000 -0.133 0.000 1.044 88 I HN 0.144 nan 8.210 nan 0.000 0.408 89 R N 1.166 121.602 120.500 -0.107 0.000 2.096 89 R HA -0.245 4.096 4.340 0.000 0.000 0.240 89 R C 1.760 178.032 176.300 -0.047 0.000 1.139 89 R CA 2.457 58.522 56.100 -0.058 0.000 0.952 89 R CB -0.389 29.933 30.300 0.038 0.000 0.854 89 R HN 0.300 nan 8.270 nan 0.000 0.436 90 D N 0.131 120.503 120.400 -0.046 0.000 2.219 90 D HA -0.075 4.565 4.640 0.000 0.000 0.205 90 D C 1.693 177.990 176.300 -0.005 0.000 0.970 90 D CA 1.312 55.300 54.000 -0.020 0.000 0.851 90 D CB -0.151 40.632 40.800 -0.028 0.000 0.943 90 D HN 0.430 nan 8.370 nan 0.000 0.488 91 A N 0.392 123.204 122.820 -0.013 0.000 1.898 91 A HA -0.102 4.218 4.320 0.000 0.000 0.216 91 A C 2.309 179.889 177.584 -0.006 0.000 1.181 91 A CA 0.841 52.905 52.037 0.046 0.000 0.620 91 A CB -0.694 18.290 19.000 -0.028 0.000 0.819 91 A HN 0.210 nan 8.150 nan 0.000 0.442 92 L N -0.623 120.538 121.223 -0.102 0.000 2.046 92 L HA -0.158 4.182 4.340 0.000 0.000 0.208 92 L C 2.413 179.280 176.870 -0.005 0.000 1.077 92 L CA 1.068 55.832 54.840 -0.127 0.000 0.747 92 L CB -0.554 41.262 42.059 -0.406 0.000 0.896 92 L HN 0.355 nan 8.230 nan 0.000 0.432 93 L N -0.748 120.489 121.223 0.022 0.000 2.217 93 L HA -0.007 4.333 4.340 0.000 0.000 0.211 93 L C 2.645 179.528 176.870 0.021 0.000 1.107 93 L CA 0.935 55.804 54.840 0.048 0.000 0.783 93 L CB -1.100 40.993 42.059 0.056 0.000 0.919 93 L HN 0.257 nan 8.230 nan 0.000 0.442 94 G N 0.177 108.981 108.800 0.007 0.000 2.408 94 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 94 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 94 G C 1.637 176.521 174.900 -0.027 0.000 1.150 94 G CA 1.308 46.399 45.100 -0.016 0.000 0.776 94 G HN 0.449 nan 8.290 nan 0.000 0.542 95 T N -2.748 111.801 114.554 -0.008 0.000 3.060 95 T HA 0.487 4.837 4.350 0.000 0.000 0.249 95 T C 1.580 176.282 174.700 0.003 0.000 1.079 95 T CA 0.985 63.080 62.100 -0.008 0.000 1.013 95 T CB 0.224 69.101 68.868 0.015 0.000 0.975 95 T HN 1.377 nan 8.240 nan 0.000 0.518 96 A N 0.598 123.426 122.820 0.014 0.000 2.905 96 A HA -0.124 4.196 4.320 0.000 0.000 0.260 96 A C 0.218 177.817 177.584 0.026 0.000 1.398 96 A CA 0.531 52.584 52.037 0.027 0.000 0.840 96 A CB -2.766 16.249 19.000 0.024 0.000 1.059 96 A HN 0.672 nan 8.150 nan 0.000 0.647 97 I N 1.871 122.448 120.570 0.011 0.000 2.371 97 I HA 0.350 4.520 4.170 0.000 0.000 0.290 97 I C -1.281 174.803 176.117 -0.056 0.000 1.028 97 I CA -2.021 59.264 61.300 -0.024 0.000 1.345 97 I CB 0.971 38.947 38.000 -0.040 0.000 1.407 97 I HN 0.197 nan 8.210 nan 0.000 0.501 98 P HA 0.319 nan 4.420 nan 0.000 0.274 98 P C -1.062 175.747 177.300 -0.818 0.000 1.246 98 P CA -0.016 62.812 63.100 -0.455 0.000 0.795 98 P CB 0.691 32.032 31.700 -0.598 0.000 1.006 99 F N -1.990 117.436 119.950 -0.874 0.000 2.741 99 F HA 0.663 5.191 4.527 0.000 0.000 0.311 99 F C -1.691 173.970 175.800 -0.231 0.000 1.149 99 F CA -1.377 56.243 58.000 -0.633 0.000 0.930 99 F CB 0.621 39.442 39.000 -0.297 0.000 1.312 99 F HN 0.040 nan 8.300 nan 0.000 0.450 100 I N 1.603 122.274 120.570 0.167 0.000 2.433 100 I HA 0.349 4.519 4.170 0.000 0.000 0.292 100 I C -0.725 175.495 176.117 0.171 0.000 1.001 100 I CA -0.702 60.654 61.300 0.093 0.000 1.119 100 I CB 1.976 40.046 38.000 0.117 0.000 1.289 100 I HN 0.763 nan 8.210 nan 0.000 0.438 101 E N 6.177 126.433 120.200 0.093 0.000 2.200 101 E HA 0.493 4.843 4.350 0.000 0.000 0.283 101 E C -1.604 174.935 176.600 -0.103 0.000 1.015 101 E CA -0.499 55.927 56.400 0.045 0.000 0.819 101 E CB 1.572 31.324 29.700 0.088 0.000 1.081 101 E HN 0.364 nan 8.360 nan 0.000 0.397 102 V N 5.187 124.964 119.914 -0.228 0.000 2.555 102 V HA 0.322 4.442 4.120 0.000 0.000 0.302 102 V C -0.567 175.233 176.094 -0.489 0.000 1.038 102 V CA -0.801 61.309 62.300 -0.318 0.000 0.887 102 V CB 1.778 33.329 31.823 -0.454 0.000 0.991 102 V HN 0.698 nan 8.190 nan 0.000 0.434 103 H N 4.426 123.424 119.070 -0.120 0.000 2.589 103 H HA 0.450 5.006 4.556 0.000 0.000 0.335 103 H C 0.780 176.048 175.328 -0.099 0.000 1.019 103 H CA -0.483 55.518 56.048 -0.078 0.000 1.213 103 H CB 2.276 32.024 29.762 -0.022 0.000 1.472 103 H HN 0.515 nan 8.280 nan 0.000 0.508 104 I N 1.531 122.116 120.570 0.025 0.000 2.194 104 I HA -0.237 3.933 4.170 0.000 0.000 0.246 104 I C 1.474 177.628 176.117 0.061 0.000 1.093 104 I CA 1.544 62.861 61.300 0.028 0.000 1.355 104 I CB 0.031 38.091 38.000 0.100 0.000 1.046 104 I HN 0.538 nan 8.210 nan 0.000 0.413 105 T N -2.804 111.797 114.554 0.078 0.000 2.919 105 T HA 0.208 4.558 4.350 0.000 0.000 0.282 105 T C -0.096 174.622 174.700 0.029 0.000 1.020 105 T CA -0.837 61.295 62.100 0.053 0.000 0.994 105 T CB 1.369 70.264 68.868 0.045 0.000 1.180 105 T HN 0.139 nan 8.240 nan 0.000 0.566 106 N N 1.049 119.752 118.700 0.006 0.000 2.482 106 N HA 0.216 4.956 4.740 0.000 0.000 0.242 106 N C 1.667 177.115 175.510 -0.104 0.000 1.100 106 N CA -0.530 52.511 53.050 -0.016 0.000 0.946 106 N CB 0.678 39.172 38.487 0.012 0.000 1.227 106 N HN 0.590 nan 8.380 nan 0.000 0.508 107 V N 1.347 121.121 119.914 -0.233 0.000 2.439 107 V HA -0.279 3.841 4.120 0.000 0.000 0.253 107 V C 1.731 177.519 176.094 -0.509 0.000 1.074 107 V CA 1.375 63.433 62.300 -0.403 0.000 1.076 107 V CB -0.924 30.523 31.823 -0.627 0.000 0.664 107 V HN 0.764 nan 8.190 nan 0.000 0.461 108 H N 0.223 119.087 119.070 -0.343 0.000 2.521 108 H HA -0.031 4.526 4.556 0.000 0.000 0.286 108 H C 2.194 177.337 175.328 -0.310 0.000 1.034 108 H CA 1.747 57.468 56.048 -0.544 0.000 1.278 108 H CB 0.068 29.593 29.762 -0.395 0.000 1.386 108 H HN 0.586 nan 8.280 nan 0.000 0.567 109 Q N 0.007 119.747 119.800 -0.100 0.000 2.403 109 Q HA 0.056 4.396 4.340 0.000 0.000 0.203 109 Q C 0.544 176.527 176.000 -0.027 0.000 0.932 109 Q CA 0.144 55.925 55.803 -0.037 0.000 0.945 109 Q CB 0.599 29.318 28.738 -0.032 0.000 1.045 109 Q HN 0.260 nan 8.270 nan 0.000 0.511 110 R N 0.022 120.497 120.500 -0.041 0.000 3.055 110 R HA 0.285 4.625 4.340 0.000 0.000 0.231 110 R C -0.436 175.798 176.300 -0.111 0.000 1.443 110 R CA -0.836 55.208 56.100 -0.092 0.000 1.063 110 R CB 0.446 30.644 30.300 -0.170 0.000 1.514 110 R HN 0.034 nan 8.270 nan 0.000 0.510 111 E N 1.768 121.795 120.200 -0.289 0.000 2.568 111 E HA -0.072 4.278 4.350 0.000 0.000 0.262 111 E C -1.771 174.458 176.600 -0.618 0.000 0.961 111 E CA -0.431 55.719 56.400 -0.417 0.000 0.945 111 E CB 0.088 29.456 29.700 -0.552 0.000 0.924 111 E HN 0.232 nan 8.360 nan 0.000 0.467 112 P HA -0.232 nan 4.420 nan 0.000 0.217 112 P C 0.896 177.828 177.300 -0.615 0.000 1.151 112 P CA 1.174 63.697 63.100 -0.962 0.000 0.849 112 P CB -0.087 31.328 31.700 -0.474 0.000 0.787 113 F N -0.176 119.593 119.950 -0.301 0.000 2.287 113 F HA -0.137 4.390 4.527 0.000 0.000 0.301 113 F C 1.655 177.257 175.800 -0.330 0.000 1.069 113 F CA 1.036 58.894 58.000 -0.236 0.000 1.372 113 F CB -1.277 37.631 39.000 -0.154 0.000 1.056 113 F HN -0.187 nan 8.300 nan 0.000 0.523 114 R N -0.067 119.931 120.500 -0.836 0.000 2.276 114 R HA 0.046 4.386 4.340 0.000 0.000 0.196 114 R C 1.644 177.711 176.300 -0.388 0.000 0.961 114 R CA 0.746 56.286 56.100 -0.933 0.000 1.024 114 R CB -0.740 29.038 30.300 -0.869 0.000 0.940 114 R HN 0.584 nan 8.270 nan 0.000 0.480 115 H N 0.087 118.909 119.070 -0.413 0.000 2.491 115 H HA -0.008 4.548 4.556 0.000 0.000 0.290 115 H C 0.306 175.576 175.328 -0.097 0.000 1.050 115 H CA 0.115 56.006 56.048 -0.262 0.000 1.309 115 H CB 0.311 29.994 29.762 -0.132 0.000 1.392 115 H HN 0.000 nan 8.280 nan 0.000 0.554 116 Q N 1.196 121.027 119.800 0.051 0.000 2.299 116 Q HA 0.283 4.624 4.340 0.000 0.000 0.246 116 Q C -0.226 175.864 176.000 0.150 0.000 0.935 116 Q CA -0.228 55.602 55.803 0.045 0.000 0.887 116 Q CB 1.924 30.650 28.738 -0.020 0.000 1.223 116 Q HN 0.130 nan 8.270 nan 0.000 0.439 117 S N 1.170 116.897 115.700 0.044 0.000 2.548 117 S HA 0.457 4.927 4.470 0.000 0.000 0.276 117 S C -0.889 173.688 174.600 -0.039 0.000 1.129 117 S CA -0.521 57.739 58.200 0.100 0.000 0.931 117 S CB 0.448 63.749 63.200 0.169 0.000 1.068 117 S HN 0.526 nan 8.310 nan 0.000 0.480 118 Y N 3.756 124.136 120.300 0.133 0.000 2.466 118 Y HA 0.376 4.926 4.550 0.000 0.000 0.272 118 Y C 1.312 177.281 175.900 0.116 0.000 1.169 118 Y CA 0.165 58.328 58.100 0.106 0.000 1.285 118 Y CB 0.153 38.657 38.460 0.075 0.000 1.078 118 Y HN 0.562 nan 8.280 nan 0.000 0.523 119 L N -2.427 118.954 121.223 0.264 0.000 2.425 119 L HA 0.010 4.350 4.340 0.000 0.000 0.215 119 L C 2.159 179.193 176.870 0.274 0.000 1.065 119 L CA 0.354 55.383 54.840 0.313 0.000 0.842 119 L CB -0.410 41.842 42.059 0.322 0.000 1.033 119 L HN -0.055 nan 8.230 nan 0.000 0.474 120 S N 1.038 116.847 115.700 0.182 0.000 2.372 120 S HA -0.217 4.253 4.470 0.000 0.000 0.227 120 S C 1.518 176.153 174.600 0.057 0.000 1.044 120 S CA 1.952 60.218 58.200 0.110 0.000 1.050 120 S CB -0.483 62.781 63.200 0.108 0.000 0.901 120 S HN 0.624 nan 8.310 nan 0.000 0.447 121 D N 0.159 120.603 120.400 0.074 0.000 2.363 121 D HA -0.042 4.598 4.640 0.000 0.000 0.220 121 D C 1.170 177.488 176.300 0.029 0.000 0.994 121 D CA 0.558 54.584 54.000 0.044 0.000 0.890 121 D CB -0.004 40.829 40.800 0.054 0.000 0.906 121 D HN 0.241 nan 8.370 nan 0.000 0.530 122 K N 0.311 120.741 120.400 0.051 0.000 2.360 122 K HA 0.299 4.619 4.320 0.000 0.000 0.196 122 K C 0.780 177.203 176.600 -0.296 0.000 1.049 122 K CA -0.150 56.145 56.287 0.014 0.000 1.049 122 K CB 1.033 33.648 32.500 0.190 0.000 0.881 122 K HN 0.138 nan 8.250 nan 0.000 0.542 123 A N 1.121 123.674 122.820 -0.445 0.000 2.466 123 A HA 0.158 4.478 4.320 0.000 0.000 0.238 123 A C 1.629 178.899 177.584 -0.523 0.000 1.074 123 A CA -0.158 51.324 52.037 -0.925 0.000 0.774 123 A CB 0.449 19.149 19.000 -0.500 0.000 1.015 123 A HN -0.070 nan 8.150 nan 0.000 0.498 124 V N 1.067 120.656 119.914 -0.541 0.000 2.358 124 V HA 0.143 4.263 4.120 0.000 0.000 0.246 124 V C 1.295 177.258 176.094 -0.218 0.000 1.047 124 V CA 2.228 64.384 62.300 -0.240 0.000 1.035 124 V CB -1.158 30.615 31.823 -0.084 0.000 0.658 124 V HN 1.172 nan 8.190 nan 0.000 0.452 125 A N -1.274 121.394 122.820 -0.254 0.000 2.609 125 A HA 0.728 5.048 4.320 0.000 0.000 0.291 125 A C -1.480 176.025 177.584 -0.132 0.000 1.096 125 A CA -0.393 51.525 52.037 -0.200 0.000 0.684 125 A CB 2.028 20.859 19.000 -0.283 0.000 1.282 125 A HN -0.027 nan 8.150 nan 0.000 0.412 126 V N 1.482 121.351 119.914 -0.076 0.000 2.483 126 V HA 0.464 4.584 4.120 0.000 0.000 0.297 126 V C -0.758 175.333 176.094 -0.005 0.000 1.027 126 V CA -0.080 62.214 62.300 -0.011 0.000 0.855 126 V CB 1.238 33.093 31.823 0.053 0.000 0.995 126 V HN 0.667 nan 8.190 nan 0.000 0.424 127 I N 5.252 125.814 120.570 -0.013 0.000 2.362 127 I HA 0.607 4.777 4.170 0.000 0.000 0.289 127 I C -0.261 175.876 176.117 0.032 0.000 0.994 127 I CA -0.348 60.942 61.300 -0.016 0.000 1.158 127 I CB 1.485 39.441 38.000 -0.073 0.000 1.315 127 I HN 0.810 nan 8.210 nan 0.000 0.451 128 C N 3.670 123.012 119.300 0.070 0.000 2.516 128 C HA 0.837 5.297 4.460 0.000 0.000 0.338 128 C C 0.733 175.769 174.990 0.076 0.000 1.132 128 C CA 0.140 59.229 59.018 0.119 0.000 1.310 128 C CB 0.595 28.473 27.740 0.230 0.000 1.898 128 C HN 1.184 nan 8.230 nan 0.000 0.452 129 G N 3.089 111.928 108.800 0.064 0.000 2.144 129 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 129 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 129 G C -0.097 174.835 174.900 0.054 0.000 0.988 129 G CA 0.296 45.426 45.100 0.051 0.000 0.659 129 G HN 1.316 nan 8.290 nan 0.000 0.522 130 L N 1.316 122.572 121.223 0.056 0.000 2.653 130 L HA 0.563 4.903 4.340 0.000 0.000 0.232 130 L C 1.728 178.671 176.870 0.123 0.000 1.169 130 L CA 1.599 56.498 54.840 0.099 0.000 0.951 130 L CB -0.510 41.624 42.059 0.126 0.000 1.181 130 L HN 1.527 nan 8.230 nan 0.000 0.460 131 G N -1.085 107.765 108.800 0.084 0.000 2.562 131 G HA2 -0.311 3.649 3.960 0.000 0.000 0.250 131 G HA3 -0.311 3.649 3.960 0.000 0.000 0.250 131 G C 0.792 175.757 174.900 0.108 0.000 1.269 131 G CA -0.286 44.872 45.100 0.097 0.000 0.919 131 G HN -0.098 nan 8.290 nan 0.000 0.574 132 V N 0.230 120.242 119.914 0.163 0.000 2.626 132 V HA -0.115 4.005 4.120 0.000 0.000 0.252 132 V C 2.218 178.470 176.094 0.262 0.000 1.067 132 V CA 2.746 65.196 62.300 0.250 0.000 1.081 132 V CB -0.840 31.116 31.823 0.222 0.000 0.686 132 V HN 0.628 nan 8.190 nan 0.000 0.468 133 Y N 1.905 122.255 120.300 0.083 0.000 2.384 133 Y HA -0.113 4.437 4.550 0.000 0.000 0.289 133 Y C 2.137 178.059 175.900 0.036 0.000 1.152 133 Y CA 0.997 59.136 58.100 0.065 0.000 1.258 133 Y CB -0.697 37.787 38.460 0.039 0.000 0.979 133 Y HN 0.220 nan 8.280 nan 0.000 0.549 134 G N -0.116 108.663 108.800 -0.035 0.000 2.599 134 G HA2 -0.381 3.579 3.960 0.000 0.000 0.219 134 G HA3 -0.381 3.579 3.960 0.000 0.000 0.219 134 G C 1.340 176.096 174.900 -0.240 0.000 1.193 134 G CA 1.616 46.595 45.100 -0.203 0.000 0.778 134 G HN 0.521 nan 8.290 nan 0.000 0.589 135 Y N 1.037 121.300 120.300 -0.062 0.000 2.165 135 Y HA -0.103 4.447 4.550 0.000 0.000 0.286 135 Y C 3.391 179.228 175.900 -0.105 0.000 1.155 135 Y CA 1.580 59.648 58.100 -0.053 0.000 1.164 135 Y CB -1.060 37.392 38.460 -0.014 0.000 0.978 135 Y HN 0.132 nan 8.280 nan 0.000 0.513 136 T N 0.017 114.575 114.554 0.006 0.000 2.665 136 T HA -0.287 4.063 4.350 0.000 0.000 0.268 136 T C 2.216 176.764 174.700 -0.252 0.000 1.035 136 T CA 1.628 63.652 62.100 -0.127 0.000 1.151 136 T CB -0.702 68.073 68.868 -0.156 0.000 0.862 136 T HN 0.480 nan 8.240 nan 0.000 0.438 137 A N 1.220 123.759 122.820 -0.469 0.000 1.930 137 A HA 0.237 4.557 4.320 0.000 0.000 0.217 137 A C 2.643 180.153 177.584 -0.123 0.000 1.175 137 A CA 1.721 53.553 52.037 -0.340 0.000 0.627 137 A CB -1.043 17.715 19.000 -0.402 0.000 0.815 137 A HN 0.507 nan 8.150 nan 0.000 0.443 138 A N -0.079 122.683 122.820 -0.097 0.000 1.902 138 A HA -0.085 4.236 4.320 0.000 0.000 0.217 138 A C 2.080 179.668 177.584 0.007 0.000 1.181 138 A CA 1.548 53.572 52.037 -0.021 0.000 0.623 138 A CB -0.585 18.419 19.000 0.006 0.000 0.818 138 A HN 0.485 nan 8.150 nan 0.000 0.443 139 I N -0.544 120.029 120.570 0.005 0.000 2.394 139 I HA -0.181 3.989 4.170 0.000 0.000 0.251 139 I C 2.418 178.510 176.117 -0.042 0.000 1.136 139 I CA 1.023 62.320 61.300 -0.006 0.000 1.425 139 I CB -0.180 37.833 38.000 0.021 0.000 1.079 139 I HN 0.268 nan 8.210 nan 0.000 0.425 140 E N 0.003 120.184 120.200 -0.031 0.000 2.106 140 E HA -0.241 4.109 4.350 0.000 0.000 0.192 140 E C 1.972 178.549 176.600 -0.038 0.000 0.984 140 E CA 1.273 57.655 56.400 -0.030 0.000 0.806 140 E CB -0.263 29.427 29.700 -0.017 0.000 0.750 140 E HN 0.537 nan 8.360 nan 0.000 0.458 141 Y N 1.135 121.350 120.300 -0.143 0.000 2.200 141 Y HA -0.131 4.419 4.550 0.000 0.000 0.290 141 Y C 2.207 177.919 175.900 -0.313 0.000 1.137 141 Y CA 1.438 59.443 58.100 -0.159 0.000 1.163 141 Y CB -0.312 38.073 38.460 -0.126 0.000 0.988 141 Y HN 0.004 nan 8.280 nan 0.000 0.518 142 A N 0.410 123.031 122.820 -0.332 0.000 1.865 142 A HA -0.187 4.133 4.320 0.000 0.000 0.217 142 A C 2.145 179.483 177.584 -0.409 0.000 1.191 142 A CA 1.959 53.486 52.037 -0.850 0.000 0.623 142 A CB -1.240 17.362 19.000 -0.663 0.000 0.826 142 A HN 0.517 nan 8.150 nan 0.000 0.444 143 L N -0.952 120.144 121.223 -0.211 0.000 2.551 143 L HA -0.038 4.303 4.340 0.000 0.000 0.228 143 L C 1.227 178.033 176.870 -0.106 0.000 1.153 143 L CA 0.711 55.486 54.840 -0.109 0.000 0.851 143 L CB -0.360 41.661 42.059 -0.063 0.000 0.959 143 L HN 0.386 nan 8.230 nan 0.000 0.451 144 N N -1.517 117.080 118.700 -0.173 0.000 2.275 144 N HA 0.039 4.779 4.740 0.000 0.000 0.236 144 N C -0.748 174.642 175.510 -0.200 0.000 1.154 144 N CA -0.264 52.679 53.050 -0.179 0.000 0.866 144 N CB 0.413 38.770 38.487 -0.217 0.000 1.093 144 N HN 0.105 nan 8.380 nan 0.000 0.515 145 Y N 1.390 121.511 120.300 -0.299 0.000 2.335 145 Y HA 0.305 4.855 4.550 0.000 0.000 0.339 145 Y C -0.156 175.697 175.900 -0.077 0.000 0.987 145 Y CA -0.978 56.980 58.100 -0.236 0.000 1.140 145 Y CB 0.567 38.923 38.460 -0.173 0.000 1.173 145 Y HN 0.004 nan 8.280 nan 0.000 0.486 146 Q N 4.759 124.334 119.800 -0.375 0.000 4.078 146 Q HA -0.179 4.161 4.340 0.000 0.000 0.380 146 Q C -0.416 175.487 176.000 -0.162 0.000 1.164 146 Q CA 0.805 56.398 55.803 -0.350 0.000 1.246 146 Q CB -0.526 27.903 28.738 -0.515 0.000 1.084 146 Q HN 0.802 nan 8.270 nan 0.000 0.492 147 L N 0.000 121.216 121.223 -0.012 0.000 2.949 147 L HA 0.000 4.340 4.340 0.000 0.000 0.249 147 L CA 0.000 54.889 54.840 0.081 0.000 0.813 147 L CB 0.000 42.099 42.059 0.066 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502